ACCESSION: MSBNK-Eawag-EQ01058507
RECORD_TITLE: Bisacodyl; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10585
CH$NAME: Bisacodyl
CH$NAME: [4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H19NO4
CH$EXACT_MASS: 361.1314081
CH$SMILES: CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC(=O)C)C3=CC=CC=N3
CH$IUPAC: InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3
CH$LINK: CAS 603-50-9
CH$LINK: CHEBI 3125
CH$LINK: KEGG D00245
CH$LINK: PUBCHEM CID:2391
CH$LINK: INCHIKEY KHOITXIGCFIULA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2299
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.583 min
MS$FOCUSED_ION: BASE_PEAK 362.1387
MS$FOCUSED_ION: PRECURSOR_M/Z 362.1387
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0159-0900000000-431e8e6960172e757a0e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.0444 C5H6NO+ 1 96.0444 -0.37
  117.0575 C8H7N+ 1 117.0573 2.07
  128.0617 C10H8+ 1 128.0621 -3
  139.0542 C11H7+ 1 139.0542 -0.09
  140.0495 C10H6N+ 1 140.0495 -0.14
  141.0575 C10H7N+ 1 141.0573 1.2
  154.0652 C11H8N+ 1 154.0651 0.27
  155.0731 C11H9N+ 1 155.073 0.99
  156.0808 C11H10N+ 1 156.0808 -0.16
  165.0572 C12H7N+ 1 165.0573 -0.73
  166.0651 C12H8N+ 1 166.0651 -0.24
  167.0729 C12H9N+ 1 167.073 -0.39
  182.06 C12H8NO+ 1 182.06 -0.08
  183.0678 C12H9NO+ 1 183.0679 -0.22
  184.0756 C12H10NO+ 1 184.0757 -0.52
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  96.0444 1600748.2 13
  117.0575 2077220 18
  128.0617 3520203 30
  139.0542 4194334 36
  140.0495 2256812.5 19
  141.0575 2301025.8 20
  154.0652 41695856 363
  155.0731 10605559 92
  156.0808 6104002.5 53
  165.0572 1820183 15
  166.0651 14055924 122
  167.0729 114572808 999
  182.06 10719054 93
  183.0678 100161640 873
  184.0756 10498293 91
//
